Tb3DyBS3

High-Entropy Materials HEA

MP-ID: mp-3252139 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Tb3DyBS3

MP-ID

mp-3252139

Elements

Sites

Density

7.4083

g/cm³

Volume

167.28

Å³

Cell a

6.7562

Cell b

6.7562

Cell c

6.7562

α Angle

131.94

β Angle

131.92

γ Angle

70.34

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
28.05	3.1811	100.0	(1,1,-2)
28.05	3.1811	100.0	(2,0,-1)
29.18	3.0604	2.5	(1,2,-2)
29.18	3.0604	2.5	(2,1,-1)
29.18	3.0601	4.7	(2,1,-2)
32.42	2.7615	66.8	(2,2,-2)
32.53	2.7522	70.8	(1,-1,1)
32.55	2.7512	70.7	(1,-1,-1)
44.17	2.0502	1.7	(2,3,-3)
44.26	2.0463	1.5	(1,2,-3)
44.26	2.0463	1.5	(2,1,0)
44.27	2.0460	3.1	(2,1,-3)
46.59	1.9494	23.9	(1,3,-3)
46.59	1.9494	23.9	(3,1,-1)
46.60	1.9490	47.8	(3,1,-3)
46.68	1.9457	50.9	(0,0,2)
55.19	1.6642	6.7	(3,3,-4)
55.19	1.6642	20.0	(4,2,-3)
55.34	1.6601	8.0	(0,2,-3)
55.34	1.6601	24.0	(1,-3,2)
55.36	1.6596	32.0	(2,0,-3)
55.93	1.6439	1.3	(1,4,-2)
57.98	1.5906	12.4	(2,2,-4)
57.98	1.5906	37.1	(4,0,-2)

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Energy Properties

Formation Energy/atom

-1.86607

eV/atom

Energy/atom

-21.50477

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.5048

eV/atom

Volume/atom

20.91

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.375

Element Family

Lanthanide

Solute Fraction

0.625

Interstitial Fraction

0.125

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2555

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.4381

J/mol·K

Ω Parameter

6.7437

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.541%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6790

smaller = more stable mixing

VEC

7.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.950

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9056

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdawh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252139

Reference Citation

The crystal structure and related material properties of Tb3DyBS3 were obtained from the Materials Project database (MP-ID: mp-3252139, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Tb3DyBS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75621521
_cell_length_b   6.75621592
_cell_length_c   6.75621637
_cell_angle_alpha   131.94094208
_cell_angle_beta   131.92173560
_cell_angle_gamma   70.33749476
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3DyBS3
_chemical_formula_sum   'Tb3 Dy1 B1 S3'
_cell_volume   167.27505993
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Tb  Tb0  1  0.23409386  0.23409386  1.00000000  1.0
  Tb  Tb1  1  0.76590514  0.76590514  0.00000000  1.0
  Tb  Tb2  1  0.00000000  0.50000000  0.50000000  1.0
  Dy  Dy3  1  0.50000000  0.00000000  0.50000000  1.0
  B  B4  1  0.00000000  0.00000000  0.00000000  1.0
  S  S5  1  0.50000000  0.50000000  0.00000000  1.0
  S  S6  1  0.74935740  0.24935740  0.50000000  1.0
  S  S7  1  0.25064260  0.75064260  0.50000000  1.0

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